Home Aldehydes 1-methylpyrrole-3-carbaldehyde

1-methylpyrrole-3-carbaldehyde

CAS No.:
36929-60-9
Catalog Number:
AG00CLYC
Molecular Formula:
C6H7NO
Molecular Weight:
109.1259
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Purity
Availability
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Price(USD)
Quantity
  
1g
95%
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United States
$358
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Product Description
Catalog Number:
AG00CLYC
Chemical Name:
1-methylpyrrole-3-carbaldehyde
CAS Number:
36929-60-9
Molecular Formula:
C6H7NO
Molecular Weight:
109.1259
MDL Number:
MFCD02661657
IUPAC Name:
1-methylpyrrole-3-carbaldehyde
InChI:
InChI=1S/C6H7NO/c1-7-3-2-6(4-7)5-8/h2-5H,1H3
InChI Key:
OXADKJPOZQYWIG-UHFFFAOYSA-N
SMILES:
O=Cc1ccn(c1)C
Properties
Complexity:
92.5  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
109.053g/mol
Formal Charge:
0
Heavy Atom Count:
8  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
109.128g/mol
Monoisotopic Mass:
109.053g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
22A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1  
Literature
Title Journal
A combined experimental and computational thermodynamic study of the isomers of pyrrolecarboxaldehyde and 1-methyl- pyrrolecarboxaldehyde. The journal of physical chemistry. B 20111103
Properties